2-[(4-methylphenyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33971
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(cc2)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccc(cc1)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O2/c1-10-2-4-12(5-3-10)16-14-7-6-13(17(18)19)8-11(14)9-15/h2-8,16H,1H3
• InChIKey: SEJCWGOGLGXBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(4-Methylphenyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04517102
• PubChem SID: 160997278
• PubChem CID: 4323548

CALCULATED PROPERTIES

• Acid pKa: 15.062732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7226734
• LogD (pH = 7.4): 3.7226734
• Log P: 3.7226734
• Molar Refractivity: 72.6317 cm^3
• Polarizability: 26.513132 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false